N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 747975
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1cn(nc1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N8O/c1-26(13-17-12-22-27(2)14-17)21(30)8-5-10-29-20(23-24-25-29)16-28-11-9-18-6-3-4-7-19(18)15-28/h3-4,6-7,12,14H,5,8-11,13,15-16H2,1-2H3
• InChIKey: SVSCZGOFJCGRHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.52620703
• LogD (pH = 7.4): 0.79814535
• Log P: 0.9280365
• 摩尔折射率: 139.9971 cm^3
• 极化性: 43.49847 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.67
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 8